git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@815 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2007-08-17 21:58:31 +00:00
parent cd60a6f2cc
commit 0a1346d6d8
7 changed files with 11 additions and 15 deletions

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@ -89,7 +89,7 @@ void FixNVEASphere::initial_integrate()
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
for (int i = 0; i < atom->nlocal; i++) for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
dtfm = dtf / mass[type[i]]; dtfm = dtf / mass[type[i]];
v[i][0] += dtfm * f[i][0]; v[i][0] += dtfm * f[i][0];
@ -128,7 +128,7 @@ void FixNVEASphere::final_integrate()
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
dtfm = dtf / mass[atom->type[i]]; dtfm = dtf / mass[type[i]];
v[i][0] += dtfm * f[i][0]; v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1]; v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2]; v[i][2] += dtfm * f[i][2];

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@ -72,7 +72,7 @@ void PairColloid::compute(int eflag, int vflag)
int i,j,k,numneigh,itype,jtype; int i,j,k,numneigh,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz; double xtmp,ytmp,ztmp,delx,dely,delz;
double rsq,r,fforce,forcelj,factor_lj,phi; double rsq,r,fforce,forcelj,factor_lj,phi;
double r2inv,r6inv,c1,c2,aij,s2,s6,fR,dUR,dUA; double r2inv,r6inv,c1,c2,fR,dUR,dUA;
double K[9],h[4],g[4]; double K[9],h[4],g[4];
int *neighs; int *neighs;
double **f; double **f;
@ -372,8 +372,7 @@ void PairColloid::write_restart(FILE *fp)
{ {
write_restart_settings(fp); write_restart_settings(fp);
int i,j,flag; int i,j;
double d;
for (i = 1; i <= atom->ntypes; i++) for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) { for (j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j],sizeof(int),1,fp); fwrite(&setflag[i][j],sizeof(int),1,fp);
@ -397,14 +396,13 @@ void PairColloid::read_restart(FILE *fp)
allocate(); allocate();
int i,j; int i,j;
int me = comm->me;
double d;
for (i = 1; i <= atom->ntypes; i++) for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) { for (j = i; j <= atom->ntypes; j++) {
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); if (comm->me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (setflag[i][j]) { if (setflag[i][j]) {
if (me == 0) { if (comm->me == 0) {
fread(&a12[i][j],sizeof(double),1,fp); fread(&a12[i][j],sizeof(double),1,fp);
fread(&sigma[i][j],sizeof(double),1,fp); fread(&sigma[i][j],sizeof(double),1,fp);
fread(&d1[i][j],sizeof(double),1,fp); fread(&d1[i][j],sizeof(double),1,fp);
@ -455,7 +453,7 @@ void PairColloid::single(int i, int j, int itype, int jtype, double rsq,
One &one) One &one)
{ {
double K[9],h[4],g[4]; double K[9],h[4],g[4];
double r,r2inv,r6inv,forcelj,c1,c2,aij,s6,phi,fR,dUR,dUA; double r,r2inv,r6inv,forcelj,c1,c2,phi,fR,dUR,dUA;
switch (form[itype][jtype]) { switch (form[itype][jtype]) {
case SMALL_SMALL: case SMALL_SMALL:

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@ -95,7 +95,7 @@ void FixNVEDipole::initial_integrate()
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
double g[3],h[3]; double g[3];
// update v,x for all particles // update v,x for all particles
// update omega,mu for all dipoles // update omega,mu for all dipoles

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@ -67,7 +67,7 @@ void ComputeCoordAtom::init()
void ComputeCoordAtom::compute_peratom() void ComputeCoordAtom::compute_peratom()
{ {
int j,k,jj,kk,n,numneigh; int j,k,n,numneigh;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighs; int *neighs;

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@ -180,7 +180,6 @@ void DisplaceAtoms::command(int narg, char **arg)
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
int j;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
random->reset(seed,x[i]); random->reset(seed,x[i]);

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@ -307,7 +307,6 @@ void DisplaceBox::command(int narg, char **arg)
double xprd_stop = set[0].hi_stop - set[0].lo_stop; double xprd_stop = set[0].hi_stop - set[0].lo_stop;
double yprd_stop = set[0].hi_stop - set[0].lo_stop; double yprd_stop = set[0].hi_stop - set[0].lo_stop;
double zprd_stop = set[0].hi_stop - set[0].lo_stop;
if (set[3].tilt_stop < -0.5*yprd_stop || set[3].tilt_stop > 0.5*yprd_stop || if (set[3].tilt_stop < -0.5*yprd_stop || set[3].tilt_stop > 0.5*yprd_stop ||
set[4].tilt_stop < -0.5*xprd_stop || set[4].tilt_stop > 0.5*xprd_stop || set[4].tilt_stop < -0.5*xprd_stop || set[4].tilt_stop > 0.5*xprd_stop ||

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@ -329,7 +329,7 @@ void Set::set(int keyword)
void Set::setrandom(int keyword) void Set::setrandom(int keyword)
{ {
int i,j; int i;
if (keyword == DIPOLE_RANDOM) atom->check_dipole(); if (keyword == DIPOLE_RANDOM) atom->check_dipole();